1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea

C19H15ClF3N5O — CID 67162073

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea
SMILESCN(c1cccc(-c2cncnc2)c1)N(C(N)=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3N5O/c1-27(14-4-2-3-12(7-14)13-9-25-11-26-10-13)28(18(24)29)15-5-6-17(20)16(8-15)19(21,22)23/h2-11H,1H3,(H2,24,29)
InChIKeyCBJHKAZQICUVNS-UHFFFAOYSA-N
MW421.81 g/mol
LogP4.75
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea (PubChem CID 67162073) has the molecular formula C19H15ClF3N5O and a molecular weight of 421.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea
PubChem CID67162073
Molecular FormulaC19H15ClF3N5O
Molecular Weight421.81 g/mol
Exact Mass421.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea
SMILESCN(c1cccc(-c2cncnc2)c1)N(C(N)=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3N5O/c1-27(14-4-2-3-12(7-14)13-9-25-11-26-10-13)28(18(24)29)15-5-6-17(20)16(8-15)19(21,22)23/h2-11H,1H3,(H2,24,29)
InChIKeyCBJHKAZQICUVNS-UHFFFAOYSA-N
XLogP4.75
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea (CID 67162073) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea is CN(c1cccc(-c2cncnc2)c1)N(C(N)=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea?
The InChIKey is CBJHKAZQICUVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O/c1-27(14-4-2-3-12(7-14)13-9-25-11-26-10-13)28(18(24)29)15-5-6-17(20)16(8-15)19(21,22)23/h2-11H,1H3,(H2,24,29).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea has a molecular weight of 421.81 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea is sourced from PubChem (CID 67162073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).